Gaussian 09 GINC-KIMIK2020 CBGUSER 000273185 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 251.00346999999988 0 1 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27958.inp" -scrdir="/scratch/" chk=000273185.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 9 4 6 12 5 6 5 7 8 9 10 13 11 14 15 16 11 17 18 2.1568 1.4064 1.426 1.0037 1.4086 1.3485 1.4406 1.4062 1.4089 1.4689 1.3848 1.0849 1.3838 1.0888 1.1048 1.1132 1.4207 1.0901 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 10 5 5 11 1 1 1 6 6 15 7 7 11 8 8 10 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 12 12 6 5 7 7 4 8 8 3 9 9 10 13 13 11 14 14 6 15 16 15 16 16 11 17 17 10 18 18 106.4307 126.2966 126.7608 106.1655 105.8939 132.4113 121.6892 109.6188 130.4504 119.9305 111.8714 122.8602 125.187 116.882 121.1585 121.9595 117.7686 119.7935 122.4379 113.261 106.1857 106.0638 112.8029 110.6553 107.4473 121.9334 119.6967 118.3699 121.7961 119.8255 118.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 12 12 4 4 12 12 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 13 13 5 5 14 14 7 7 17 17 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 7 5 7 3 9 3 9 4 8 2 9 3 8 3 8 10 13 10 13 11 14 11 14 1 15 16 1 15 16 11 17 11 17 10 18 10 18 8 18 8 18 -1.2772 179.5992 -173.4868 7.3897 1.4597 178.3338 173.6221 -9.5038 0.1325 179.9624 -0.9789 -177.766 0.7447 -179.1059 179.9842 0.1336 178.9767 -1.07 -0.0326 179.9207 -179.9613 0.1103 -0.1462 179.9255 66.2967 -54.3579 -174.7611 -117.2533 122.0921 1.6889 -0.0502 179.9188 179.997 -0.034 0.0668 -179.8999 179.9931 0.0264 0.034 -179.9989 -179.9354 0.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3160 NPrTT= 15990 LenC2= 3065 LenP2D= 11155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.50D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.01405 0.01508 0.01738 0.01762 0.01969 0.02032 0.02069 0.02142 0.02150 0.02191 0.03617 0.04287 0.04848 0.07460 0.13257 0.15232 0.15947 0.15998 0.16000 0.16000 0.16242 0.16521 0.22008 0.22414 0.22716 0.23100 0.24458 0.24891 0.25097 0.32299 0.33148 0.34806 0.34879 0.34995 0.35122 0.35434 0.35489 0.38840 0.41452 0.41683 0.42223 0.43932 0.44324 0.47039 0.47341 0.48091 0.52644 RFO step: Lambda=-2.29954551D-07. 1 2 0.00064365 0.00000036 0.00000139 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.27938 2.64553 2.65541 1.92551 2.66462 2.54991 2.72261 2.66553 2.67390 2.78721 2.66564 2.06889 2.66128 2.06723 2.07702 2.07203 2.69846 2.07024 2.06956 1.87844 2.21002 2.19207 1.83587 1.82771 2.31945 2.13602 1.92512 2.26362 2.09443 1.95756 2.15626 2.16932 2.03505 2.13499 2.11315 2.05710 2.09874 2.12733 1.96676 1.78388 1.82066 2.00037 1.92720 1.95289 2.12461 2.08041 2.07816 2.11915 2.08696 2.07708 -0.00815 3.13722 -3.07466 0.07071 0.00157 3.13243 3.06906 -0.08327 -0.01117 3.13601 0.00591 -3.12484 0.01209 -3.13447 -3.13278 0.00385 3.13591 -0.00552 -0.00135 3.14040 3.13153 -0.00592 -0.00401 -3.14146 1.24256 -0.78788 -3.01244 -1.91107 2.34168 0.11712 -0.00079 3.14044 3.14065 -0.00131 0.00197 -3.13793 3.13934 -0.00055 0.00048 3.14038 -3.14076 -0.00085 -0.00006 0.00001 -0.00004 0.00004 0.00003 -0.00006 0.00003 -0.00003 -0.00002 0.00013 0.00008 0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00005 -0.00012 0.00006 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00006 0.00000 0.00000 -0.00010 -0.00001 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00036 -0.00004 -0.00026 0.00014 0.00007 -0.00013 -0.00007 0.00002 -0.00001 0.00029 0.00016 0.00009 0.00018 0.00004 -0.00005 -0.00014 0.00006 0.00004 0.00003 0.00014 0.00013 -0.00026 -0.00004 -0.00013 0.00006 0.00007 0.00003 -0.00008 0.00005 -0.00001 -0.00009 0.00009 -0.00007 0.00010 -0.00004 -0.00006 0.00006 0.00000 0.00015 -0.00013 0.00015 -0.00024 -0.00011 0.00023 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00059 0.00020 0.00055 0.00017 -0.00014 -0.00020 -0.00008 -0.00015 0.00077 0.00029 -0.00039 -0.00033 -0.00085 -0.00042 -0.00052 -0.00009 0.00048 0.00032 0.00004 -0.00012 0.00061 0.00036 0.00009 -0.00016 -0.00110 -0.00087 -0.00089 -0.00117 -0.00094 -0.00096 0.00001 -0.00007 0.00016 0.00008 -0.00004 -0.00010 0.00021 0.00015 -0.00001 0.00005 0.00007 0.00013 -0.00057 0.00008 0.00019 -0.00003 0.00004 -0.00005 0.00015 -0.00007 -0.00003 0.00023 0.00001 -0.00007 -0.00004 -0.00004 0.00005 0.00013 -0.00008 -0.00003 -0.00001 -0.00026 0.00025 0.00000 -0.00006 0.00015 -0.00004 -0.00011 -0.00005 -0.00005 0.00011 0.00022 -0.00047 0.00024 -0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00001 0.00026 0.00033 0.00030 -0.00065 -0.00005 -0.00007 0.00009 -0.00002 -0.00007 0.00000 0.00002 -0.00002 -0.00013 0.00005 0.00005 0.00023 0.00031 -0.00038 0.00014 -0.00055 0.00026 -0.00009 -0.00035 0.00036 -0.00008 0.00023 -0.00023 0.00008 -0.00013 -0.00023 0.00007 -0.00003 0.00024 0.00018 -0.00014 -0.00020 0.00035 0.00018 0.00085 -0.00042 -0.00059 0.00008 -0.00015 -0.00004 -0.00006 0.00005 0.00006 -0.00001 0.00011 0.00005 0.00009 0.00016 -0.00002 0.00005 -0.00093 0.00004 -0.00007 0.00011 0.00011 -0.00018 0.00008 -0.00005 -0.00004 0.00052 0.00016 0.00002 0.00014 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00011 0.00037 -0.00027 -0.00009 0.00002 0.00002 -0.00004 -0.00002 -0.00013 0.00016 0.00022 -0.00056 0.00034 -0.00007 0.00012 -0.00005 -0.00012 0.00013 -0.00001 0.00041 0.00019 0.00045 -0.00089 -0.00016 0.00016 0.00008 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00046 0.00025 0.00061 0.00040 0.00018 -0.00058 0.00006 -0.00069 0.00103 0.00020 -0.00074 0.00003 -0.00093 -0.00019 -0.00075 -0.00001 0.00034 0.00009 0.00011 -0.00014 0.00085 0.00054 -0.00006 -0.00036 -0.00075 -0.00068 -0.00003 -0.00159 -0.00153 -0.00088 -0.00015 -0.00011 0.00010 0.00014 0.00002 -0.00011 0.00032 0.00020 0.00009 0.00021 0.00005 0.00018 4.27844 2.64557 2.65533 1.92562 2.66473 2.54973 2.72269 2.66547 2.67386 2.78774 2.66580 2.06891 2.66142 2.06724 2.07701 2.07203 2.69844 2.07025 2.06958 1.87833 2.21039 2.19180 1.83578 1.82773 2.31947 2.13598 1.92510 2.26349 2.09459 1.95778 2.15569 2.16965 2.03497 2.13512 2.11309 2.05698 2.09887 2.12733 1.96717 1.78407 1.82110 1.99949 1.92704 1.95304 2.12469 2.08037 2.07812 2.11915 2.08697 2.07707 -0.00769 3.13747 -3.07405 0.07111 0.00175 3.13185 3.06912 -0.08396 -0.01014 3.13621 0.00517 -3.12482 0.01116 -3.13465 -3.13353 0.00384 3.13626 -0.00542 -0.00125 3.14026 3.13237 -0.00538 -0.00407 3.14137 1.24181 -0.78856 -3.01247 -1.91267 2.34014 0.11623 -0.00093 3.14033 3.14075 -0.00117 0.00198 -3.13803 3.13966 -0.00035 0.00056 3.14059 -3.14070 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000033 0.002685 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.001058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 9 4 6 12 5 6 5 7 8 9 10 13 11 14 15 16 11 17 18 2.2645 1.4 1.4052 1.0189 1.4101 1.3494 1.4407 1.4105 1.415 1.4749 1.4106 1.0948 1.4083 1.0939 1.0991 1.0965 1.428 1.0955 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 10 5 5 11 1 1 1 6 6 15 7 7 11 8 8 10 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 12 12 6 5 7 7 4 8 8 3 9 9 10 13 13 11 14 14 6 15 16 15 16 16 11 17 17 10 18 18 107.6266 126.625 125.5965 105.1876 104.72 132.8945 122.3851 110.3013 129.696 120.0019 112.1598 123.5444 124.2927 116.5995 122.3262 121.0743 117.8634 120.2489 121.8872 112.687 102.2088 104.3159 114.6129 110.4203 111.8922 121.7312 119.1989 119.0699 121.4185 119.5737 119.0077 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 12 12 4 4 12 12 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 13 13 5 5 14 14 7 7 17 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 7 5 7 3 9 3 9 4 8 2 9 3 8 3 8 10 13 10 13 11 14 11 14 1 15 16 1 15 16 11 17 11 17 10 18 10 18 8 18 8 -0.467 179.7494 -176.1652 4.0512 0.0901 179.4748 175.8444 -4.771 -0.6399 179.6803 0.3388 -179.0404 0.6927 -179.5918 -179.495 0.2205 179.6745 -0.3162 -0.0776 179.9317 179.4233 -0.3392 -0.23 180.0076 71.1933 -45.142 -172.5999 -109.4965 134.1681 6.7103 -0.045 179.9342 179.9458 -0.0749 0.1127 -179.7899 179.871 -0.0316 0.0272 179.9303 -179.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.00346999999988 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.609495 0.000000 4.091097 2.298875 0.000000 4.814093 1.406410 2.328489 0.000000 5.030827 2.272207 1.408552 1.440571 0.000000 3.051541 1.426048 1.348503 2.268524 2.204571 0.000000 5.990805 2.573496 3.660745 1.406155 2.486108 3.660085 0.000000 6.351811 3.608011 2.558167 2.466928 1.408931 3.589426 2.882332 0.000000 2.156813 2.542538 2.501814 3.679506 3.634612 1.468914 5.032267 4.979814 0.000000 7.087552 3.748892 4.177539 2.378222 2.789074 4.570598 1.384821 2.450540 6.022143 0.000000 7.241586 4.148887 3.752197 2.772519 2.390956 4.543735 2.453067 1.383792 6.001352 1.420737 0.000000 3.492664 1.003665 3.257128 2.157899 3.246119 2.180395 2.960180 4.535304 2.861024 4.287015 4.919888 0.000000 6.205370 2.918183 4.503551 2.175549 3.473062 4.229387 1.084924 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03666 0.95743 0.96078 1.01887 0.85580 0.70637 0.78353 0.52026 0.03355 0.03504 0.02532 1.15915 0.83110 0.82778 0.74447 0.97598 0.99579 1.14560 0.12788 0.18027 0.45859 1.15982 0.83024 0.89024 0.77090 0.92056 1.10840 0.87401 -0.02973 0.25431 0.28752 1.17434 0.81399 0.76247 0.29701 0.84278 0.92403 0.82617 -0.09809 -0.03494 0.19913 1.17434 0.81397 0.76328 0.38601 0.88601 0.89174 0.82544 -0.05269 0.07241 0.22256 1.17442 0.81417 0.77541 0.25581 0.90159 0.80397 0.83540 -0.18486 0.08695 0.21169 1.17430 0.81413 0.74751 0.51893 0.90482 0.94433 0.80081 0.03772 0.17833 0.24560 1.17435 0.81406 0.75361 0.53812 0.91158 0.95462 0.76566 0.02497 0.17455 0.22468 1.17429 0.81424 0.70718 0.93979 0.85841 0.95901 0.84016 0.11994 0.35123 0.19637 1.17439 0.81414 0.75620 0.51261 0.93205 0.91857 0.76640 0.09325 -0.00248 0.24184 1.17437 0.81415 0.75399 0.51143 0.93591 0.91285 0.77578 0.11634 -0.01408 0.24591 0.49517 0.18943 0.51860 0.24129 0.51468 0.23042 0.50434 0.19285 0.49741 0.16881 0.51808 0.25250 0.51826 0.25019 -0.9695 2.8564 -0.9978 3.1772 -75.9294 -73.3103 -80.8504 2.4541 -5.3621 -0.1230 0.7673 3.3864 -4.1537 2.4541 -5.3621 -0.1230 -231.1786 -26.6737 -37.3052 -71.6706 -17.9212 -18.3512 -47.5311 -11.3395 -10.8140 1.5615 -3622.6533 -470.6680 -255.9956 -187.6857 -186.7058 -156.8208 -51.4449 -137.2343 -48.4262 -660.3025 -619.8814 -135.5775 7.2727 -52.2169 -43.4915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.00346999999988 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.731468 0.000000 4.101982 2.285971 0.000000 4.895254 1.399955 2.339597 0.000000 5.051224 2.249583 1.410059 1.440743 0.000000 3.143260 1.405180 1.349354 2.264019 2.192247 0.000000 6.075652 2.576359 3.678298 1.410535 2.498458 3.659008 0.000000 6.348936 3.594869 2.557167 2.473174 1.414966 3.582076 2.903966 0.000000 2.264548 2.537806 2.497763 3.682784 3.626833 1.474931 5.038355 4.974843 0.000000 7.160453 3.768292 4.206343 2.400242 2.814158 4.587262 1.410595 2.473652 6.046476 0.000000 7.277736 4.160170 3.777832 2.793571 2.418270 4.559261 2.479439 1.408289 6.022288 1.427964 0.000000 3.658279 1.018938 3.255735 2.167971 3.243429 2.163234 2.976441 4.544361 2.842940 4.325982 4.952739 0.000000 6.336228 2.950568 4.539045 2.199947 3.499588 4.249014 1.094807 3.998727 5.487736 2.186913 3.473746 2.976629 0.000000 6.772078 4.429723 2.870090 3.467696 2.181360 4.115890 3.997875 1.093933 5.366990 3.473808 2.192620 5.423893 5.092650 0.000000 2.718261 2.838805 3.323489 4.115535 4.301768 2.175731 5.369680 5.675057 1.099112 6.490742 6.618879 2.851026 5.662355 6.145493 0.000000 2.749247 3.428142 2.622194 4.372523 3.968200 2.122776 5.775179 5.173747 1.096471 6.625905 6.378563 3.882494 6.350922 5.345706 1.819066 0.000000 8.111147 4.709872 5.301310 3.399479 3.909335 5.634499 2.167420 3.452872 7.078287 1.095522 2.181611 5.137501 2.510190 4.364904 7.470813 7.697344 0.000000 8.291139 5.253861 4.704707 3.888361 3.415795 5.594695 3.456862 2.169114 7.042267 2.180638 1.095165 6.044805 4.359808 2.526780 7.664587 7.323820 2.491328 0.000000 2.4469803 0.2579701 0.2473449 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3160 NPrTT= 15990 LenC2= 3063 LenP2D= 11134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 7.15D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -429.273714939608 -429.266414478088 0.007300461520 -429.394272511993 -0.127858033905 -429.408917719971 -0.014645207978 -429.431380529912 -0.022462809941 -429.432800746751 -0.001420216839 -429.432976505263 -0.000175758512 -429.432985608031 -0.000009102768 -429.432986120492 -0.000000512462 -429.432986209858 -0.000000089365 -429.432986215694 -0.000000005837 -429.432986216618 -0.000000000924 -429.432986216629 -0.000000000011 -429.432986216641 -0.000000000012 -429.432986216641 0.000000000000 -429.432986217 15 4.196009444964e+02 -2.048773000568e+03 6.720167128732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.81411570e-01 1.12380577e+00 -3.92564861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011854649 0.007883206 0.014686709 -0.006688442 -0.029735648 0.000996561 0.005877888 -0.000994677 0.001073756 0.004698949 -0.000835408 -0.001732349 0.009029673 0.010020090 -0.001647047 -0.018637810 0.006995226 -0.000557590 0.015944308 0.008624360 -0.001553878 0.014470300 -0.010533680 -0.002809481 0.004070335 -0.016125494 -0.021942337 -0.016274253 -0.005477767 0.002268202 -0.016108910 0.004731366 0.002670310 0.006348931 0.012504491 0.000275400 -0.001547085 0.007056198 0.000479274 -0.000521014 -0.003595595 -0.000144461 -0.000069735 0.001984667 0.003568973 -0.006121865 0.007423897 0.003421906 -0.002991579 0.002341719 0.000543978 -0.003334341 -0.002266952 0.000402074 0.029735648 0.009039927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.437612627687 -429.437634461938 -0.000021834251 -429.437634207971 0.000000253967 -429.437634712720 -0.000000504749 -429.437634768572 -0.000000055851 -429.437634778799 -0.000000010227 -429.437634779269 -0.000000000471 -429.437634779322 -0.000000000052 -429.437634779331 -0.000000000009 -429.437634779 9 4.193908013414e+02 -2.043432190948e+03 6.694182429763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.066053 -14.003140 -9.988215 -9.964846 -9.959033 -9.938421 -9.922909 -9.917485 -9.913937 -9.911990 -0.950114 -0.820086 -0.781196 -0.726295 -0.684986 -0.663163 -0.612202 -0.581884 -0.556837 -0.548944 -0.499599 -0.469698 -0.436497 -0.416892 -0.407994 -0.399891 -0.393753 -0.384106 -0.344011 -0.331664 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57.381199 80.072081 80.068664 4.193908013414D+02 PT711.800S 2018-03-13T16:26:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I N N C C C C C C C C H H H H H H H 0.066394 -0.446617 -0.066274 0.293110 0.016934 0.325448 -0.366490 -0.336211 -0.960619 -0.206977 -0.226643 0.315399 0.240102 0.254902 0.302804 0.333778 0.229412 0.231547 0.00000 -9.93842 -9.92291 -9.91748 -9.91394 -9.91199 -0.95011 -0.82009 -0.78120 -0.72630 -0.68499 -0.66316 -0.61220 -0.58188 -0.55684 -0.54894 -0.49960 -0.46970 -0.43650 -0.41689 -0.40799 -0.39989 -0.39375 -0.38411 -0.34401 -0.33166 -0.32380 -0.30501 -0.28305 -0.23601 -0.23285 -0.23059 -0.21663 -0.21313 -0.10476 -0.04757 -0.02681 0.00159 0.01951 0.04254 0.04637 0.07313 0.09053 0.10424 0.11402 0.12491 0.13010 0.13751 0.14408 0.14680 0.17701 0.19105 0.19509 0.21479 0.23258 0.24725 0.26457 0.26905 0.27488 0.28653 0.31648 0.32402 0.32506 0.32857 0.34328 0.36236 0.36482 0.36920 0.38113 0.38742 0.39424 0.39923 0.42304 0.42566 0.44716 0.46603 0.47601 0.49574 0.50096 0.56786 0.58340 0.59459 0.60895 0.61805 0.62550 0.64059 0.68618 0.70080 0.71803 0.75194 0.78381 0.81860 0.83620 0.88238 0.90285 0.90512 0.92796 0.95687 0.98181 1.01792 1.08201 1.10437 1.12337 1.14335 1.18216 1.19241 1.26452 1.41903 1.43927 1.46693 12.20911 22.30755 22.42421 22.52962 22.56215 22.59342 22.62628 22.65997 22.75984 31.47342 31.54785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06605 -14.00314 -9.98822 -9.96485 -9.95903 -9.93842 -9.92291 -9.91748 -9.91394 -9.91199 -0.95011 -0.82009 -0.78120 -0.72630 -0.68499 -0.66316 -0.61220 -0.58188 -0.55684 -0.54894 -0.49960 -0.46970 -0.43650 -0.41689 -0.40799 -0.39989 -0.39375 -0.38411 -0.34401 -0.33166 -0.32380 -0.30501 -0.28305 -0.23601 -0.23285 -0.23059 -0.21663 -0.21313 -0.10476 -0.04757 -0.02681 0.00159 0.01951 0.04254 0.04637 0.07313 0.09053 0.10424 0.11402 0.12491 0.13010 0.13751 0.14408 0.14680 0.17701 0.19105 0.19509 0.21479 0.23258 0.24725 0.26457 0.26905 0.27488 0.28653 0.31648 0.32402 0.32506 0.32857 0.34328 0.36236 0.36482 0.36920 0.38113 0.38742 0.39424 0.39923 0.42304 0.42566 0.44716 0.46603 0.47601 0.49574 0.50096 0.56786 0.58340 0.59459 0.60895 0.61805 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H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03863 0.95505 0.95622 1.03158 0.83071 0.72664 0.82142 0.52504 0.03638 0.03932 0.02546 1.15914 0.83110 0.82829 0.74073 0.98134 0.99589 1.14517 0.12450 0.18506 0.45147 1.15984 0.83022 0.89187 0.77699 0.91968 1.10561 0.87245 -0.02327 0.24751 0.28437 1.17434 0.81399 0.76291 0.29598 0.84270 0.92455 0.82664 -0.10068 -0.04174 0.19740 1.17434 0.81396 0.76324 0.39433 0.88509 0.89154 0.82316 -0.05874 0.07311 0.22196 1.17440 0.81418 0.77586 0.25673 0.90262 0.81153 0.83642 -0.16681 0.08107 0.20348 1.17433 0.81416 0.74599 0.53706 0.89533 0.93753 0.79826 0.03668 0.17539 0.24811 1.17438 0.81408 0.75332 0.55401 0.90368 0.94995 0.75938 0.02398 0.17231 0.22636 1.17438 0.81422 0.71686 0.90001 0.85313 0.97193 0.79542 0.12855 0.34320 0.20784 1.17443 0.81417 0.75635 0.52597 0.92324 0.91312 0.76054 0.09476 -0.00137 0.24494 1.17441 0.81418 0.75387 0.52507 0.92750 0.90724 0.77080 0.11603 -0.01015 0.24968 0.48832 0.18959 0.51381 0.24982 0.51226 0.23548 0.50687 0.19374 0.50356 0.16632 0.51538 0.25753 0.51533 0.25539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I N N C C C C C C C C H H H H H H H 0.013542 -0.442696 -0.065274 0.303904 0.018001 0.310516 -0.362832 -0.331454 -0.905526 -0.206146 -0.228632 0.322089 0.236372 0.252258 0.299390 0.330120 0.227091 0.229277 0.00000 -5.77024014e-01 1.18009639e+00 -5.22636855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4666 2.9995 -1.3284 3.5934 -77.8151 -73.0845 -81.2465 2.8025 -6.5941 -0.7503 -0.4331 4.2975 -3.8644 2.8025 -6.5941 -0.7503 -245.1153 -18.2189 -43.3829 -73.5369 -14.2050 -23.6547 -48.6138 -8.8276 -14.7187 0.3110 -3722.8440 -450.3679 -295.3349 -153.5693 -237.8198 -123.0333 -48.4878 -165.9461 -41.8663 -668.9580 -635.4072 -140.1673 2.5003 -69.4364 -33.1704 0 -429.4376348 8.896E-9 6.639E-5 -0.3219886,3.1950887,-2.8731001,2.0836263,-4.9025831,-0.5577994 C01 [X(C8H7I1N2)] -0.577024 1.1800964 -0.5226369 @ -0.000023827 -0.000020508 -0.000053856 0.000016111 -0.000008998 0.000006329 0.000039551 0.000026085 -0.000141044 -0.000031631 0.000019289 -0.000060229 -0.000068333 0.000016202 0.000130128 -0.000227870 -0.000084777 0.000059115 0.000101277 0.000039899 -0.000040152 0.000103204 -0.000067195 -0.000001314 0.000249171 0.000024744 0.000060705 -0.000042982 -0.000073873 0.000007813 -0.000055053 0.000063278 -0.000002665 0.000065127 0.000022824 0.000009735 -0.000014301 0.000006477 0.000017249 -0.000016658 -0.000000161 -0.000018886 -0.000059570 0.000034027 0.000027287 -0.000025979 -0.000002579 0.000011408 -0.000001266 0.000008001 0.000004940 -0.000006971 -0.000002734 -0.000016562 251.00346999999988 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000273185 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7IN2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 251.00346999999988 0 1 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28434.inp" -scrdir="/scratch/" chk=000273185-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000091 0.027791 0.008352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.503304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.1855102210 125 287 125 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.00346999999988 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.731468 0.000000 4.101983 2.285970 0.000000 4.895254 1.399955 2.339597 0.000000 5.051224 2.249583 1.410059 1.440743 0.000000 3.143261 1.405180 1.349354 2.264019 2.192247 0.000000 6.075652 2.576360 3.678298 1.410535 2.498457 3.659008 0.000000 6.348936 3.594870 2.557167 2.473175 1.414966 3.582076 2.903966 0.000000 2.264548 2.537804 2.497763 3.682783 3.626833 1.474930 5.038354 4.974843 0.000000 7.160454 3.768292 4.206343 2.400243 2.814157 4.587262 1.410595 2.473652 6.046475 0.000000 7.277737 4.160171 3.777832 2.793571 2.418269 4.559261 2.479439 1.408290 6.022288 1.427964 0.000000 3.658279 1.018938 3.255735 2.167970 3.243428 2.163233 2.976440 4.544361 2.842940 4.325981 4.952739 0.000000 6.336228 2.950568 4.539044 2.199947 3.499588 4.249014 1.094808 3.998727 5.487735 2.186914 3.473747 2.976629 0.000000 6.772079 4.429724 2.870090 3.467697 2.181360 4.115890 3.997875 1.093933 5.366990 3.473808 2.192620 5.423893 5.092650 0.000000 2.718261 2.838805 3.323489 4.115535 4.301768 2.175732 5.369680 5.675057 1.099113 6.490742 6.618879 2.851026 5.662355 6.145494 0.000000 2.749247 3.428141 2.622194 4.372523 3.968201 2.122775 5.775178 5.173747 1.096471 6.625905 6.378563 3.882494 6.350922 5.345707 1.819065 0.000000 8.111147 4.709873 5.301310 3.399479 3.909335 5.634499 2.167420 3.452873 7.078287 1.095522 2.181611 5.137502 2.510191 4.364904 7.470814 7.697344 0.000000 8.291140 5.253862 4.704707 3.888362 3.415794 5.594695 3.456862 2.169115 7.042267 2.180638 1.095165 6.044805 4.359808 2.526780 7.664588 7.323820 2.491328 0.000000 C8H7IN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.00346999999988 AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18INN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.4469806 0.2579701 0.2473449 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3160 NPrTT= 15990 LenC2= 3063 LenP2D= 11134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 7.15D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -429.289257363354 -429.276237579633 0.013019783721 -429.399992289912 -0.123754710279 -429.418138288675 -0.018145998762 -429.436218636531 -0.018080347857 -429.437436345760 -0.001217709228 -429.437621063929 -0.000184718169 -429.437630314255 -0.000009250326 -429.437631279161 -0.000000964906 -429.437631412289 -0.000000133128 -429.437631418758 -0.000000006469 -429.437631420137 -0.000000001379 -429.437631420152 -0.000000000015 -429.437631420164 -0.000000000012 -429.437631420172 -0.000000000008 -429.437631420 15 4.193907475587e+02 -2.043432241353e+03 6.694183521533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523787 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32054596. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.80D-15 1.75D-09 XBig12= 6.46D+02 1.57D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.80D-15 1.75D-09 XBig12= 9.18D+01 1.71D+00. 54 vectors produced by pass 2 Test12= 5.80D-15 1.75D-09 XBig12= 5.81D-01 1.43D-01. 54 vectors produced by pass 3 Test12= 5.80D-15 1.75D-09 XBig12= 2.65D-04 1.75D-03. 42 vectors produced by pass 4 Test12= 5.80D-15 1.75D-09 XBig12= 5.93D-08 2.75D-05. 7 vectors produced by pass 5 Test12= 5.80D-15 1.75D-09 XBig12= 7.67D-12 4.71D-07. 2 vectors produced by pass 6 Test12= 5.80D-15 1.75D-09 XBig12= 1.21D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.760 -3.624 102.958 5.906 -0.594 69.615 409.705 -18.694 228.809 19.361 -6.470 124.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT562.300S 2018-03-13T16:29:23.000+01:00 -14.06604 -14.00313 -9.98821 -9.96484 -9.95903 -9.93843 -9.92292 -9.91749 -9.91394 -9.91199 -0.95011 -0.82008 -0.78120 -0.72629 -0.68499 -0.66316 -0.61219 -0.58188 -0.55684 -0.54894 -0.49960 -0.46970 -0.43650 -0.41689 -0.40799 -0.39989 -0.39375 -0.38411 -0.34401 -0.33167 -0.32380 -0.30501 -0.28305 -0.23601 -0.23283 -0.23058 -0.21663 -0.21313 -0.10476 -0.04757 -0.02681 0.00160 0.01952 0.04265 0.04644 0.07314 0.09053 0.10424 0.11403 0.12491 0.13011 0.13752 0.14408 0.14680 0.17706 0.19105 0.19510 0.21479 0.23258 0.24726 0.26448 0.26905 0.27489 0.28648 0.31649 0.32401 0.32508 0.32859 0.34328 0.36236 0.36479 0.36923 0.38112 0.38735 0.39425 0.39921 0.42306 0.42565 0.44715 0.46604 0.47607 0.49573 0.50096 0.56783 0.58338 0.59457 0.60893 0.61805 0.62549 0.64061 0.68618 0.70079 0.71806 0.75197 0.78380 0.81860 0.83618 0.88237 0.90282 0.90512 0.92796 0.95683 0.98182 1.01789 1.08201 1.10435 1.12337 1.14333 1.18215 1.19237 1.26452 1.41905 1.43924 1.46695 12.20912 22.30755 22.42422 22.52962 22.56214 22.59343 22.62628 22.65996 22.75983 31.47343 31.54785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I N N C C C C C C C C H H H H H H H 0.013520 -0.442738 -0.065290 0.303883 0.018032 0.310417 -0.362785 -0.331434 -0.905406 -0.206096 -0.228609 0.322073 0.236359 0.252253 0.299367 0.330107 0.227074 0.229271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I N N C C C C C C C C 0.013520 -0.120665 -0.065290 0.303883 0.018032 0.310417 -0.126425 -0.079181 -0.275932 0.020978 0.000662 0.00000 -5.37319555e-01 -1.07729713e+00 7.41069509e-01 2.20760047e+02 -3.62394566e+00 1.02957807e+02 5.90579967e+00 -5.93814952e-01 6.96153773e+01 -4.4002 -0.0002 0.0005 0.0006 6.2389 11.7518 43.5148 57.0195 145.3923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4537 57.0101 145.3906 241.4513 253.4615 304.6152 422.8588 449.6206 499.7950 506.8035 578.4890 601.9917 612.2483 673.6657 711.2156 757.5015 772.4260 819.4258 835.9805 859.7656 887.6516 941.9979 972.0290 980.7244 1007.3328 1089.8126 1113.7266 1159.7806 1177.2063 1217.0049 1223.2534 1263.1029 1311.1473 1368.1278 1412.2666 1426.3075 1439.4214 1478.8573 1515.1186 1590.9690 1632.6656 3078.9230 3133.6477 3146.8941 3161.1364 3175.2333 3178.1089 3590.8826 5.0266 8.0554 7.9325 2.9323 4.3977 5.2553 3.3355 3.4744 6.2825 4.8985 3.2600 1.2894 5.4758 5.0455 5.7827 1.3839 3.4950 2.7978 2.1417 1.5206 4.4629 1.3791 5.2938 1.3112 2.1206 1.2623 1.5746 1.1597 1.1665 2.6215 1.5021 2.7942 2.1818 3.6069 2.8350 1.7150 1.8158 3.4454 4.5256 6.8226 7.4278 1.0593 1.0857 1.0905 1.0961 1.0992 1.1083 1.0815 0.0056 0.0154 0.0988 0.1007 0.1665 0.2873 0.3514 0.4138 0.9246 0.7413 0.6428 0.2753 1.2094 1.3491 1.7234 0.4679 1.2286 1.1069 0.8819 0.6623 2.0718 0.7210 2.9469 0.7430 1.2678 0.8833 1.1507 0.9191 0.9524 2.2876 1.3242 2.6266 2.2099 3.9777 3.3315 2.0556 2.2166 4.4396 6.1210 10.1747 11.6655 5.9164 6.2813 6.3625 6.4534 6.5297 6.5956 8.2162 2.4956 1.9747 2.6701 5.6477 11.0238 7.8558 27.8057 1.5793 33.4160 32.1326 10.1248 73.1902 5.9084 16.5473 7.3806 110.3285 8.2121 6.5243 24.2199 0.0808 2.9103 3.9875 3.8080 0.0487 9.1854 15.3567 4.1172 4.9194 68.4036 19.8388 24.4258 12.4231 31.9042 48.1794 5.3980 6.3409 10.5131 1.6641 2.0668 9.0930 5.9461 6.3189 0.4615 9.9626 22.5027 21.1645 0.4980 48.0397 53 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.03 -0.04 0.04 0.07 0.06 -0.21 -0.10 0.10 -0.01 0.03 0.02 -0.11 -0.08 0.05 0.02 -0.01 0.11 -0.14 0.08 -0.03 -0.13 -0.15 0.02 0.17 -0.02 0.17 -0.15 0.01 -0.06 0.02 -0.11 -0.03 0.17 0.15 0.07 -0.34 0.17 -0.05 -0.24 -0.24 0.04 0.29 -0.04 0.30 -0.08 -0.03 0.17 -0.28 0.04 -0.10 0.02 -0.16 -0.06 0.29 0.13 0.04 0.02 -0.13 -0.11 -0.09 -0.02 -0.12 -0.16 -0.15 -0.05 -0.04 -0.07 -0.05 -0.09 -0.06 -0.15 -0.15 -0.23 0.03 0.10 -0.07 0.02 -0.02 -0.08 -0.16 -0.06 -0.24 0.10 0.18 -0.15 0.09 0.11 -0.19 -0.13 -0.05 -0.30 0.03 0.15 -0.01 0.01 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